2-methoxy-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 345145
• 分子式: C29H29NO5S
• 平均质量: 503.60926
• 单一同位素质量: 503.17664403
• SMILES: c12c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C29H29NO5S/c1-32-18-28(31)30-9-11-34-29-22(15-30)12-21(14-25(29)35-17-19-8-10-33-16-19)20-6-7-27-24(13-20)23-4-2-3-5-26(23)36-27/h2-7,12-14,19H,8-11,15-18H2,1H3
• InChIKey: DSLPEHSNHZRSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 7-dibenzo[b,d]thien-2-yl-4-(methoxyacetyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.118156
• LogD (pH = 7.4): 4.118156
• Log P: 4.118156
• 摩尔折射率: 139.587 cm^3
• 极化性: 57.720512 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.1
• LOG S: -5.35
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5